Compound Detail
CHEMBL494107
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CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL494107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJKVJJDQXZARCA-QHYZBLTGSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
2.31
ALogP
8
HBA
3
HBD
126.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.89
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | - |
| T1/2 | 0.75 | hr | - |
| T1/2 | 8.0 | hr | - |
| T1/2 | 4.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1.3 | nM | 8.89 | Cytotoxicity against human A549 cells after 72 hrs by XTT colorimetric assay | 18788726 |
| MCF7 | IC50 | = | 1.8 | nM | 8.74 | Cytotoxicity against human MCF7 cells after 72 hrs by XTT colorimetric assay | 18788726 |
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human Jurkat-TAg cells assessed as cell growth inhibition m... | 33974423 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of pre-mRNA splicing in human HeLa nuclear extract in presence of ATP | 33974423 |
| HEK293 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of Pre-mRNA splicing in human HEK293 cells using p32-labeled CDC14-15... | 23517093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17643111 | 10.1038/nchembio.2007.18 | HeLa | 10 |
| 17643111 | 10.1038/nchembio.2007.18 | Cyclin-dependent kinase 2 | 4 |
| 17643111 | 10.1038/nchembio.2007.18 | HEK-293T | 3 |
| 23517093 | 10.1021/np300913h | No relevant target | 3 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | Unchecked | 2 |
| 17643111 | 10.1038/nchembio.2007.18 | A549 | 2 |
| 17643111 | 10.1038/nchembio.2007.18 | MCF7 | 2 |
| 23517093 | 10.1021/np300913h | HEK293 | 2 |
| 23517093 | 10.1021/np300913h | SK-OV-3 | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | MCF7 | 1 |
| - | 10.1039/C0MD00179A | A549 | 1 |
| - | 10.1039/C0MD00179A | P388 | 1 |
| - | 10.1039/C0MD00179A | MCF7 | 1 |
| - | 10.1039/C0MD00179A | HCT-116 | 1 |
| 23517093 | 10.1021/np300913h | DU-145 | 1 |
| 23517093 | 10.1021/np300913h | NON-PROTEIN TARGET | 1 |
| 23517093 | 10.1021/np300913h | MDA-MB-231 | 1 |
| 18788726 | 10.1021/jm8006195 | A549 | 1 |
| 17643111 | 10.1038/nchembio.2007.18 | No relevant target | 1 |
| 19877647 | 10.1021/jm901215m | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine